subject:(Normal Extended Coupled Cluster Method)

University of Manchester

1. Snape, Christopher. Applications of the Coupled Cluster Method to Pairing Problems.

Degree: 2010, University of Manchester

URL: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:78351

► The phenomenon of pairing in atomic and nuclear many-body systems gives rise to a great number of different physical properties of matter, from areas as… (more)

Subjects/Keywords: Normal Extended Coupled Cluster Method; Quartic Anharmonic Oscillator; Double Well Anharmonic Oscillator; SU(2) quasi spin pairing; BCS theory; BCS BEC Crossover; Ultracold Fermi Atom Gas; CCM; NCCM; ECCM

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APA (6^th Edition):

Snape, C. (2010). Applications of the Coupled Cluster Method to Pairing Problems. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:78351

Chicago Manual of Style (16^th Edition):

Snape, Christopher. “Applications of the Coupled Cluster Method to Pairing Problems.” 2010. Doctoral Dissertation, University of Manchester. Accessed January 19, 2021. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:78351.

MLA Handbook (7^th Edition):

Snape, Christopher. “Applications of the Coupled Cluster Method to Pairing Problems.” 2010. Web. 19 Jan 2021.

Vancouver:

Snape C. Applications of the Coupled Cluster Method to Pairing Problems. [Internet] [Doctoral dissertation]. University of Manchester; 2010. [cited 2021 Jan 19]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:78351.

Council of Science Editors:

Snape C. Applications of the Coupled Cluster Method to Pairing Problems. [Doctoral Dissertation]. University of Manchester; 2010. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:78351

University of Manchester

2. Snape, Christopher. Applications of the coupled cluster method to pairing problems.

Degree: PhD, 2010, University of Manchester

URL: https://www.research.manchester.ac.uk/portal/en/theses/applications-of-the-coupled-cluster-method-to-pairing-problems(c6d69fd0-25cf-4693-ba91-96872c11fc6d).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.515111

► The phenomenon of pairing in atomic and nuclear many-body systems gives rise to a great number of different physical properties of matter, from areas as… (more)

Subjects/Keywords: 539.7; Normal Extended Coupled Cluster Method; Quartic Anharmonic Oscillator; Double Well Anharmonic Oscillator; SU(2) quasi spin pairing; BCS theory; BCS BEC Crossover; Ultracold Fermi Atom Gas; CCM; NCCM; ECCM

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Snape, C. (2010). Applications of the coupled cluster method to pairing problems. (Doctoral Dissertation). University of Manchester. Retrieved from https://www.research.manchester.ac.uk/portal/en/theses/applications-of-the-coupled-cluster-method-to-pairing-problems(c6d69fd0-25cf-4693-ba91-96872c11fc6d).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.515111

Chicago Manual of Style (16^th Edition):

Snape, Christopher. “Applications of the coupled cluster method to pairing problems.” 2010. Doctoral Dissertation, University of Manchester. Accessed January 19, 2021. https://www.research.manchester.ac.uk/portal/en/theses/applications-of-the-coupled-cluster-method-to-pairing-problems(c6d69fd0-25cf-4693-ba91-96872c11fc6d).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.515111.

MLA Handbook (7^th Edition):

Snape, Christopher. “Applications of the coupled cluster method to pairing problems.” 2010. Web. 19 Jan 2021.

Vancouver:

Snape C. Applications of the coupled cluster method to pairing problems. [Internet] [Doctoral dissertation]. University of Manchester; 2010. [cited 2021 Jan 19]. Available from: https://www.research.manchester.ac.uk/portal/en/theses/applications-of-the-coupled-cluster-method-to-pairing-problems(c6d69fd0-25cf-4693-ba91-96872c11fc6d).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.515111.

Council of Science Editors:

Snape C. Applications of the coupled cluster method to pairing problems. [Doctoral Dissertation]. University of Manchester; 2010. Available from: https://www.research.manchester.ac.uk/portal/en/theses/applications-of-the-coupled-cluster-method-to-pairing-problems(c6d69fd0-25cf-4693-ba91-96872c11fc6d).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.515111

Vanderbilt University

3. Aryal, Anup. A Coupled Eulerian-Lagrangian Extended Finite Element Formulation for Moving Interface Problems and Damage Transport in Hyperelastic Media.

Degree: MS, Civil Engineering, 2014, Vanderbilt University

URL: http://hdl.handle.net/1803/12841

► A coupled Eulerian- Lagrangian (CEL) formulation is presented to model moving interface problems and damage transport in hyperelastic materials when subjected to large deformations. This… (more)

Subjects/Keywords: Coupled Eulerian-Lagrangian formulation; damage; extended finite element method

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APA (6^th Edition):

Aryal, A. (2014). A Coupled Eulerian-Lagrangian Extended Finite Element Formulation for Moving Interface Problems and Damage Transport in Hyperelastic Media. (Thesis). Vanderbilt University. Retrieved from http://hdl.handle.net/1803/12841

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Aryal, Anup. “A Coupled Eulerian-Lagrangian Extended Finite Element Formulation for Moving Interface Problems and Damage Transport in Hyperelastic Media.” 2014. Thesis, Vanderbilt University. Accessed January 19, 2021. http://hdl.handle.net/1803/12841.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Aryal, Anup. “A Coupled Eulerian-Lagrangian Extended Finite Element Formulation for Moving Interface Problems and Damage Transport in Hyperelastic Media.” 2014. Web. 19 Jan 2021.

Vancouver:

Aryal A. A Coupled Eulerian-Lagrangian Extended Finite Element Formulation for Moving Interface Problems and Damage Transport in Hyperelastic Media. [Internet] [Thesis]. Vanderbilt University; 2014. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/1803/12841.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Aryal A. A Coupled Eulerian-Lagrangian Extended Finite Element Formulation for Moving Interface Problems and Damage Transport in Hyperelastic Media. [Thesis]. Vanderbilt University; 2014. Available from: http://hdl.handle.net/1803/12841

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Western Ontario

4. Taleban, Julia. Confidence Interval Estimation for Continuous Outcomes in Cluster Randomization Trials.

Degree: 2011, University of Western Ontario

URL: https://ir.lib.uwo.ca/etd/121

► Cluster randomization trials are experiments where intact social units (e.g. hospitals, schools, communities, and families) are randomized to the arms of the trial rather than… (more)

▼ Cluster randomization trials are experiments where intact social units (e.g. hospitals, schools, communities, and families) are randomized to the arms of the trial rather than individuals. The popularity of this design among health researchers is partially due to reduced contamination of treatment effects and convenience. However, the advantages of cluster randomization trials come with a price. Due to the dependence of individuals within a cluster, cluster randomization trials suffer reduced statistical efficiency and often require a complex analysis of study outcomes. The primary purpose of this thesis is to propose new confidence intervals for effect measures commonly of interest for continuous outcomes arising from cluster randomization trials. Specifically, we construct new confidence intervals for the difference between two normal means, the difference between two lognormal means, and the exceedance probability. The proposed confidence intervals, which use the method of variance estimates recovery (MOVER), do not make certain assumptions that existing procedures make on the data. For instance, symmetry is not forced when the sampling distribution of the parameter estimate is skewed and the assumption of homoscedasticity is not made. Furthermore, the MOVER results in simple confidence interval procedures rather than complex simulation-based methods which currently exist. Simulation studies are used to investigate the small sample properties of the MOVER as compared with existing procedures. Unbalanced cluster sizes are simulated, with an average range of 50 to 200 individuals per cluster and 6 to 24 clusters per arm. The effects of various degrees of dependence between individuals within the same cluster are also investigated. When comparing the empirical coverage, tail errors, and median widths of confidence interval procedures, the MOVER has coverage close to the nominal, relatively balanced tail errors, and narrow widths as compared to existing procedure for the majority of the parameter combinations investigated. Existing data from cluster randomization trials are then used to illustrate each of the methods.

Subjects/Keywords: cluster randomization trials; confidence intervals; normal mean; lognormal mean; exceedance probability; method of variance estimates recovery; Biostatistics

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APA (6^th Edition):

Taleban, J. (2011). Confidence Interval Estimation for Continuous Outcomes in Cluster Randomization Trials. (Thesis). University of Western Ontario. Retrieved from https://ir.lib.uwo.ca/etd/121

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Taleban, Julia. “Confidence Interval Estimation for Continuous Outcomes in Cluster Randomization Trials.” 2011. Thesis, University of Western Ontario. Accessed January 19, 2021. https://ir.lib.uwo.ca/etd/121.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Taleban, Julia. “Confidence Interval Estimation for Continuous Outcomes in Cluster Randomization Trials.” 2011. Web. 19 Jan 2021.

Vancouver:

Taleban J. Confidence Interval Estimation for Continuous Outcomes in Cluster Randomization Trials. [Internet] [Thesis]. University of Western Ontario; 2011. [cited 2021 Jan 19]. Available from: https://ir.lib.uwo.ca/etd/121.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Taleban J. Confidence Interval Estimation for Continuous Outcomes in Cluster Randomization Trials. [Thesis]. University of Western Ontario; 2011. Available from: https://ir.lib.uwo.ca/etd/121

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Georgia

5. Yan, Ge. Applications of modern quantum mechanical theories.

Degree: 2014, University of Georgia

URL: http://hdl.handle.net/10724/22848

► Modern quantum mechanical theories, including high-level ab initio methods and density functional theory, have been applied to a variety of molecular systems. The first work… (more)

Subjects/Keywords: ab initio Method; Coupled-cluster Theory; Density Functional Theory; Quartic Force Field; Propargyl Radical; Electron Affinity; Ionization Potential; Hydroxyformyl Radical; Adamantane

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Yan, G. (2014). Applications of modern quantum mechanical theories. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/22848

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Yan, Ge. “Applications of modern quantum mechanical theories.” 2014. Thesis, University of Georgia. Accessed January 19, 2021. http://hdl.handle.net/10724/22848.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Yan, Ge. “Applications of modern quantum mechanical theories.” 2014. Web. 19 Jan 2021.

Vancouver:

Yan G. Applications of modern quantum mechanical theories. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/10724/22848.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Yan G. Applications of modern quantum mechanical theories. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/22848

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Georgia

6. Wang, Suyun. Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases.

Degree: 2014, University of Georgia

URL: http://hdl.handle.net/10724/23273

► Ab initio quantum mechanical computational techniques have been applied to questions in various molecular systems from triatomics to nucleic acid (NA) bases. For triatomic copper… (more)

▼ Ab initio quantum mechanical computational techniques have been applied to questions in various molecular systems from triatomics to nucleic acid (NA) bases. For triatomic copper hydroxide (CuOH), a range of ab initio methods have been employed to investigate the ground and two lowest-lying singlet excited electronic states. The 11optimized geometrical parameters for the A' and 1 A" states agree fairly well with 1available experimental values. However, the 2 A' structure is in poor agreement with experiment. The predicted adiabatic excitation energies are also inconsistent with 11experiment for the 2 A' and 1 A" states. All theoretical methods show lower adiabatic 1-1excitation energies for the 1 A" state (53.1 kcal mol) than those for the corresponding 1-112 A' state (57.6 kcal mol), suggesting that the 1 A" state might be the first singlet 1excited state while the 2 A' state might be the second singlet excited state. Extensive ab initio methods have been used to study the triatomic PCN / PNC species and the transition state of the exothermic PNC ’ PCN reaction. Both PCN and 3-3-PNC are linear with £ ground states, and linear PNC ( £) is predicted to lie 13.5 -1kcal mol [with zero-point vibrational energy (ZPVE) correction] above linear PCN ~X~X 3-3( £). The isomerization transition state is found to be cyclic PCN ( A3) with angles ¸e (PCN) = 82.2¡, ¸e (CNP) = 63.1¡, and ¸e (NPC) = 34.7¡. The isomerization -13-barrier is predicted to be 35.7 kcal mol relative to linear PCN ( £). With respect to the NA bases, the ab initio Hartree-Fock (HF) and second-order M¿ller-Plesset perturbation (MP2) methods have been applied to analyze the nonplanarity of the NA base amino group. New benchmark predictions have been obtained at the cc-pCVQZ and aug-cc-pVQZ MP2 levels of theory for adenine, guanine, cytosine, thymine, and uracil. Three out of the five NA bases, namely adenine, guanine, and cytosine, are intrinsically nonplanar due to the existence of pyramidal amino groups. Guanine is much more nonplanar than adenine and cytosine. The predicted classical barriers to planarization are 0.020 (adenine), 0.742 (guanine), and 0.032 (cytosine) kcal -1mol.

Subjects/Keywords: Ab Initio Method; Coupled-Cluster Theory; Equation-of-Motion Coupled-Cluster Method; Second-Order Moller-Plesset Perturbation Method; CuOH; Singlet Excited State; Adiabatic Excitation Energy; PCN; PNC; Transition State; Isomerization Barrier; Nucleic Aci

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Wang, S. (2014). Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/23273

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Wang, Suyun. “Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases.” 2014. Thesis, University of Georgia. Accessed January 19, 2021. http://hdl.handle.net/10724/23273.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Wang, Suyun. “Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases.” 2014. Web. 19 Jan 2021.

Vancouver:

Wang S. Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/10724/23273.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Wang S. Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/23273

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Waterloo

7. Huntington, Lee Michael. Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package.

Degree: 2015, University of Waterloo

URL: http://hdl.handle.net/10012/9778

► Over the past 50 years, single-reference coupled-cluster theory has emerged as a cornerstone of quantum chemistry. While it is an accurate methodology for the calculation… (more)

Subjects/Keywords: Coupled-Cluster Theory; Excited States; Multireference Coupled-Cluster; Automatic Code Generation

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APA (6^th Edition):

Huntington, L. M. (2015). Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package. (Thesis). University of Waterloo. Retrieved from http://hdl.handle.net/10012/9778

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Huntington, Lee Michael. “Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package.” 2015. Thesis, University of Waterloo. Accessed January 19, 2021. http://hdl.handle.net/10012/9778.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Huntington, Lee Michael. “Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package.” 2015. Web. 19 Jan 2021.

Vancouver:

Huntington LM. Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package. [Internet] [Thesis]. University of Waterloo; 2015. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/10012/9778.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Huntington LM. Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package. [Thesis]. University of Waterloo; 2015. Available from: http://hdl.handle.net/10012/9778

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Iowa State University

8. Madadi Kandjani, Ehsan. Quadrature-based models for multiphase and turbulent reacting flows.

Degree: 2017, Iowa State University

URL: https://lib.dr.iastate.edu/etd/16172

► The simulation of physical systems requires accurate and robust methods with relatively low cost and it is still the challenge in many applications of engineering… (more)

▼ The simulation of physical systems requires accurate and robust methods with relatively low cost and it is still the challenge in many applications of engineering processes, specifically in multiphase flow systems. Soot formation, distribution of the aerosols in the atmosphere, reactive precipitation, and combustion modeling are some examples of these processes. Computer simulations of theses systems require a model that can be adapted to that reality. In this study, a quadrature based method of moments (QBMM) is used to address the problems related to the reactive multiphase flow systems. First, the log-normal kernel density function is implemented into the extended quadrature method of moments (Ln-EQMOM). Ln-EQMOM is verified reconstructing the NDF and calculating the moments of a distribution obtained by the linear combination of two log-normal distributions. Later, this numerical procedure is used for problems of aggregation and breakup of fine particles to solve the population balance equation (PBE). The results are compared to the rigorous solutions reported for the cases under consideration \citep{vanni2000}. Finally, the method is verified using two analytically known problems (it{e.g.} coalescence and condensation). In comparison to EQMOM with Γ kernel density function \citep{yuan2012}, Ln-EQMOM is faster in terms of computations and it preserves the moments more accurately. Then EQMOM with β kernel density function is implemented to approximate the solution of the transport equation for the composition probability density function (PDF) of a passive scalar using the Fokker-Planck model to treat the molecular mixing term. The results then compared in a similar condition to those obtained with direct numerical simulation (DNS). The L₂ norm of the PDF is reported for two test cases that have been considered. Later the new approach is introduced to address the problems includes the mixing and reaction. Conditional quadrature method of moments (CQMOM) and using the joint composition PDF for the mixture fraction and progress variables, it is possible to address the problems with two consecutive competitive reactions, one reaction and fast reaction, all including the mixing of reactants. direct quadrature method of moments (DQMOM) also expressed for the joint composition PDF. Results obtained with CQMOM and DQMOM are compared with each other. Finally, the CQMOM approach for mixing problems was tested considering two consecutive competitive reactions to verify the implementation and validate the proposed approach. Coupled mixing-PBE approach was then used to investigate polymer aggregation in a multi-inlet vortex reactor (MIVR), typically used to perform flash nanoprecipitation for the production of nanoparticles used in pharmaceutical applications.

Subjects/Keywords: Aggregation and Breakage; Extended Quadrature Method of Moments; Fokker-Planck Micromixing Closure; Log-normal Kernel Density Function; Mixing and Reacting Flows; Population Balance Equation; Mechanical Engineering

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Madadi Kandjani, E. (2017). Quadrature-based models for multiphase and turbulent reacting flows. (Thesis). Iowa State University. Retrieved from https://lib.dr.iastate.edu/etd/16172

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Madadi Kandjani, Ehsan. “Quadrature-based models for multiphase and turbulent reacting flows.” 2017. Thesis, Iowa State University. Accessed January 19, 2021. https://lib.dr.iastate.edu/etd/16172.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Madadi Kandjani, Ehsan. “Quadrature-based models for multiphase and turbulent reacting flows.” 2017. Web. 19 Jan 2021.

Vancouver:

Madadi Kandjani E. Quadrature-based models for multiphase and turbulent reacting flows. [Internet] [Thesis]. Iowa State University; 2017. [cited 2021 Jan 19]. Available from: https://lib.dr.iastate.edu/etd/16172.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Madadi Kandjani E. Quadrature-based models for multiphase and turbulent reacting flows. [Thesis]. Iowa State University; 2017. Available from: https://lib.dr.iastate.edu/etd/16172

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Università della Svizzera italiana

9. Ronchetti, Diego. Semi-parametric estimation of American option prices.

Degree: 2011, Università della Svizzera italiana

URL: http://doc.rero.ch/record/28209

► An American option provides the right to perform a specified financial transaction (sell, buy, exchange) on or before the contract maturity. Many different contracts traded… (more)

▼ An American option provides the right to perform a specified financial transaction (sell, buy, exchange) on or before the contract maturity. Many different contracts traded on centralized and OTC markets are of this kind. In particular, a plain vanilla American option is a contract between two parties concerning the possibility of selling or buying a reference asset (underlying) at a specified price (strike price). Setting the contract price and choosing the best moment for its exercise are two of the most studied problems in finance during the last 40 years. In financial markets, the behavior of the underlying is not predictable. Thus, a description of the probability law governing its stochastic evolution is necessary for the determination of the contract price and the optimal exercise decision. The majority of the existing literature focuses on mathematical and numerical procedures for computing the option price and determining the optimal exercise policy for a given law of motion of the underlying. For these purposes, only a model for the dynamics of the underlying under the risk-neutral distribution is required. When this approach is put into practice, typically a parametric model for such distribution is adopted and the parameters are calibrated on a cross-section of available option prices. On the contrary, in this PhD thesis, that summarizes the research conducted to obtain the degree of Doctor of Philosophy in Economics at the University of Lugano, an econometric framework for the empirical pricing of American options is developed. In this framework, a statistical model for the dynamics of the underlying is specified by the researcher and estimated on available data. Data include both time series of relevant state variables and cross-sections of observed option prices. The estimated model is then used to estimate the price of contracts that are not currently actively traded on the market. The econometric approach proposed in this thesis features three major characteristics. First, it is based on a coherent specification of both historical and risk-neutral dynamics. Second, the statistical model for the dynamics of the underlying is more general than most of the models previously considered in the literature. Third, the model parameters can be consistently estimated even when the amount of option data is limited. Advisors/Committee Members: Gagliardini, Patrick (Dir.).

Subjects/Keywords: Extended method of moments

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APA (6^th Edition):

Ronchetti, D. (2011). Semi-parametric estimation of American option prices. (Thesis). Università della Svizzera italiana. Retrieved from http://doc.rero.ch/record/28209

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Ronchetti, Diego. “Semi-parametric estimation of American option prices.” 2011. Thesis, Università della Svizzera italiana. Accessed January 19, 2021. http://doc.rero.ch/record/28209.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Ronchetti, Diego. “Semi-parametric estimation of American option prices.” 2011. Web. 19 Jan 2021.

Vancouver:

Ronchetti D. Semi-parametric estimation of American option prices. [Internet] [Thesis]. Università della Svizzera italiana; 2011. [cited 2021 Jan 19]. Available from: http://doc.rero.ch/record/28209.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Ronchetti D. Semi-parametric estimation of American option prices. [Thesis]. Università della Svizzera italiana; 2011. Available from: http://doc.rero.ch/record/28209

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Georgia

10. Li, Se. Application of quantum mechanical computational techniques.

Degree: 2014, University of Georgia

URL: http://hdl.handle.net/10724/21564

► Advanced quantum mechanical computational techniques have been applied to probe two disparate systems. First, density functional theory (DFT) is used to obtain the first structural… (more)

▼ Advanced quantum mechanical computational techniques have been applied to probe two disparate systems. First, density functional theory (DFT) is used to obtain the first structural characterizations of the unsaturated dichromium carbonyl complexes Cr2(CO)x (x=10, 9, 8), which may contain metal-metal multiple bonds. Chromium is unique among the first row transition metal elements in its ability to form compounds with multiple bonds in the formal metal oxidation state chromium(0). The global minimum energy structure of Cr2(CO)10 for the lowest singlet state of C2h symmetry is consistent with a model of two interacting Cr(CO)5 fragments, with chromium-chromium distances of 2.93 Å (B3LYP) or 2.83 Å (BP86). The minimum energy Cr2(CO)9 structure of Cs symmetry is predicted to have a remarkably short metal-metal bond length of 2.31 Å (B3LYP) or 2.28 Å (BP86). This chromium-chromium distance is essentially identical to that reported experimentally for the established CrºCr triple bond in (h5-Me5C5)2Cr2(CO)4. Cr2(CO)8 is predicted to have a short metal-metal bond length of 2.30 Å (B3LYP) or 2.28 Å (BP86) for the minimum energy structure of Cs symmetry. Second, extensive ab initio quantum mechanical methods have been employed to five lowest-lying electronic singlet states of astrophysically interesting AlOH, particularly for the two excited singlet states. To avoid the difficulty involved in applying multi-reference methods, we use the equation-of-motion coupled cluster method. The first singlet excited state (Ã 1A¢) is predicted to have a bond angle of 110° and to lie 114 kcal/mol (39 900 cm.1, 4.94 eV) above the ground state, whereas the second singlet excited state (B 1A²) is predicted to have a bond angle of 116° and to be located 119 kcal/mol (41 700 cm.1, 5.17 eV) above the ground state. These theoretical energy separations are in excellent agreement with the experimental values T0 (Ã 1A¢) = 114.57 kcal/mol (40 073 cm.1, 4.968 eV) and T0 (B1A²) = 119.36 kcal/mol (41 747 cm.1, 5.176 eV).

Subjects/Keywords: Density Functional Theory; Transition Metal Carbonyls; Unsatured Dichromium Carbonyl; Metal-Metal Mutiple Bonds; Chromium- Chromium Distances; Ab initio Methods; Coupled Cluster Theory; Singlet Excited States; Multi-reference Methods; Equation-of-Motion Coupled Cluster Method; AlOH.

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APA (6^th Edition):

Li, S. (2014). Application of quantum mechanical computational techniques. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/21564

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Li, Se. “Application of quantum mechanical computational techniques.” 2014. Thesis, University of Georgia. Accessed January 19, 2021. http://hdl.handle.net/10724/21564.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Li, Se. “Application of quantum mechanical computational techniques.” 2014. Web. 19 Jan 2021.

Vancouver:

Li S. Application of quantum mechanical computational techniques. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/10724/21564.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Li S. Application of quantum mechanical computational techniques. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/21564

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Ruhr Universität Bochum

11. Friese, Daniel Henrik. Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien.

Degree: 2012, Ruhr Universität Bochum

URL: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-36019

► Die Berechnung von Moleküleigenschaften zweiter Ordnung stellt eine große Herausforderung für die moderne Quantenchemie dar. Die Arbeit zeigt eine effiziente Implementierung auf, die es ermöglicht,… (more)

Subjects/Keywords: Quantenchemie; Coupled Cluster; Infrarotspektroskopie; Zweiphotonenabsorption; Polarisierbarkeit

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APA (6^th Edition):

Friese, D. H. (2012). Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien. (Thesis). Ruhr Universität Bochum. Retrieved from http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-36019

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Friese, Daniel Henrik. “Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien.” 2012. Thesis, Ruhr Universität Bochum. Accessed January 19, 2021. http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-36019.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Friese, Daniel Henrik. “Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien.” 2012. Web. 19 Jan 2021.

Vancouver:

Friese DH. Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien. [Internet] [Thesis]. Ruhr Universität Bochum; 2012. [cited 2021 Jan 19]. Available from: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-36019.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Friese DH. Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien. [Thesis]. Ruhr Universität Bochum; 2012. Available from: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-36019

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of California – Berkeley

12. Parkhill, John Anthony. Local Models for Strongly Correlated Molecules.

Degree: Chemistry, 2010, University of California – Berkeley

URL: http://www.escholarship.org/uc/item/7nk0q94d

► The most striking and counterintuitive consequences of quantum mechanics play out in the strong correlations of many-particle systems. The physics of these phenomena are exponentially… (more)

Subjects/Keywords: Chemistry, Physical; Coupled-Cluster; Local Correlation

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APA (6^th Edition):

Parkhill, J. A. (2010). Local Models for Strongly Correlated Molecules. (Thesis). University of California – Berkeley. Retrieved from http://www.escholarship.org/uc/item/7nk0q94d

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Parkhill, John Anthony. “Local Models for Strongly Correlated Molecules.” 2010. Thesis, University of California – Berkeley. Accessed January 19, 2021. http://www.escholarship.org/uc/item/7nk0q94d.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Parkhill, John Anthony. “Local Models for Strongly Correlated Molecules.” 2010. Web. 19 Jan 2021.

Vancouver:

Parkhill JA. Local Models for Strongly Correlated Molecules. [Internet] [Thesis]. University of California – Berkeley; 2010. [cited 2021 Jan 19]. Available from: http://www.escholarship.org/uc/item/7nk0q94d.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Parkhill JA. Local Models for Strongly Correlated Molecules. [Thesis]. University of California – Berkeley; 2010. Available from: http://www.escholarship.org/uc/item/7nk0q94d

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Rice University

13. Gomez, John A. Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems.

Degree: PhD, Natural Sciences, 2019, Rice University

URL: http://hdl.handle.net/1911/105435

► Our overarching goal is the development of wavefunction-based quantum chemistry methods that give good results for both weakly- and strongly-correlated systems, that preserve as many… (more)

Subjects/Keywords: strong correlation; quantum chemistry; wavefunction; coupled cluster

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APA (6^th Edition):

Gomez, J. A. (2019). Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems. (Doctoral Dissertation). Rice University. Retrieved from http://hdl.handle.net/1911/105435

Chicago Manual of Style (16^th Edition):

Gomez, John A. “Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems.” 2019. Doctoral Dissertation, Rice University. Accessed January 19, 2021. http://hdl.handle.net/1911/105435.

MLA Handbook (7^th Edition):

Gomez, John A. “Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems.” 2019. Web. 19 Jan 2021.

Vancouver:

Gomez JA. Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems. [Internet] [Doctoral dissertation]. Rice University; 2019. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/1911/105435.

Council of Science Editors:

Gomez JA. Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems. [Doctoral Dissertation]. Rice University; 2019. Available from: http://hdl.handle.net/1911/105435

University of Illinois – Urbana-Champaign

14. Faucheaux, Jacob A. Diagrammatic theories for the vibrational many-body problem.

Degree: PhD, Chemistry, 2017, University of Illinois – Urbana-Champaign

URL: http://hdl.handle.net/2142/99490

► Anharmonic vibrational many-body methods are developed for and applied to small molecules and extended systems in a bound potential energy surface (PES). Diagrammatically size-consistent and… (more)

▼ Anharmonic vibrational many-body methods are developed for and applied to small molecules and extended systems in a bound potential energy surface (PES). Diagrammatically size-consistent and basis-set-free vibrational coupled-cluster (XVCC) theory for both zero-point energies and transition frequencies, the latter through the equation-of-motion (EOM) formalism, is defined for an nth-order Taylor-series PES. Quantum-field-theoretical tools (the rules of normal-ordered second quantization and Feynman – Goldstone diagrams) for deriving their working equations are established. The equations of XVCC and EOM-XVCC are derived and implemented with the aid of computer algebra. Algorithm optimizations known as strength reduction, intermediate reuse, and factorization are carried out before code generation,producing algorithms with optimal cost scaling. A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. An extended STEOM-XVCC (Ext-STEOM-XVCC) method is defined as an mth order configuration interaction method with the doubly similarity-transformed Hamiltonian including up to mth-order excitation operators. Because the doubly transformed Hamiltonian is dressed with higher-order anharmonic effects, the frequencies of overtones and combinations obtained are different and superior to the corresponding EOM-XVCC method. We compare and contrast the Ext-STEOM-XVCC method to its electronic counterpart. We apply the previously established second-order size-extensive vibrational many-body perturbation (XVMP2) method to the anharmonic phonon dispersion curves of a model two-mass system and the optical phonons of polyethylene. We obtain accurate results despite the presence of multiple Fermi-resonances in the crystalline systems. Advisors/Committee Members: Hirata, So (advisor), Hirata, So (Committee Chair), Gruebele, Martin (committee member), Makri, Nancy (committee member), Wagner, Lucas (committee member).

Subjects/Keywords: Coupled-cluster; Vibrational structure; Anharmonic; Diagrams

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APA (6^th Edition):

Faucheaux, J. A. (2017). Diagrammatic theories for the vibrational many-body problem. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/99490

Chicago Manual of Style (16^th Edition):

Faucheaux, Jacob A. “Diagrammatic theories for the vibrational many-body problem.” 2017. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed January 19, 2021. http://hdl.handle.net/2142/99490.

MLA Handbook (7^th Edition):

Faucheaux, Jacob A. “Diagrammatic theories for the vibrational many-body problem.” 2017. Web. 19 Jan 2021.

Vancouver:

Faucheaux JA. Diagrammatic theories for the vibrational many-body problem. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2017. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/2142/99490.

Council of Science Editors:

Faucheaux JA. Diagrammatic theories for the vibrational many-body problem. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2017. Available from: http://hdl.handle.net/2142/99490

Virginia Tech

15. Kumar, Ashutosh. Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties.

Degree: PhD, Chemistry, 2018, Virginia Tech

URL: http://hdl.handle.net/10919/83846

► One of the central problems limiting the application of accurate {em ab initio} methods to large molecular systems is their high computational costs, i.e., their… (more)

▼ One of the central problems limiting the application of accurate {em ab initio} methods to large molecular systems is their high computational costs, i.e., their computing and storage requirements exhibit polynomial scaling with the size of the system. For example, the coupled cluster singles and doubles method with the perturbative inclusion of triples: the CCSD(T) model, which is considered to be the ``gold standard'' of quantum chemistry scales as {cal O}(N⁷) in its canonical formulation, where N is a measure of the system size. However, the steep scaling associated with these methods is unphysical since the property of dynamic electron correlation or dispersion (for insulators) is local in nature and decays as R^-6 power of distance. Different reduced-scaling techniques which attempt to exploit this inherent sparsity in the wavefunction have been used in conjunction with the coupled cluster theory to calculate ground-state properties of molecular systems with hundreds of heavy atoms in reasonable computational time. However, efforts towards extension of these methods for describing response properties like polarizabilities, optical rotations, etc., which are related to the derivative of the wavefunction with respect to external electric or/and magnetic fields, have been fairly limited and conventional reduced-scaling algorithms have been shown to yield large and often erratic deviations from the full canonical results. Accurate simulation of response properties like optical rotation is highly desirable as it can help the experimental chemists in understanding the structure-activity relationship of different chiral drug candidates. In this work, we identify the reasons behind the unsatisfactory performance of the pair natural orbital (PNO) based reduced-scaling approach for calculating linear response properties at the coupled cluster level of theory and propose novel modifications, which we refer to as PNO++, (A. Kumar and T. D. Crawford. Perturbed Pair Natural Orbitals for Coupled-Cluster Linear-Response Theory. 2018, {em manuscript in preparation}) that can provide the necessary accuracy at significantly lower computational costs. The motivation behind the PNO++ approach came from our works on the (frozen) virtual natural orbitals (FVNO), which can be seen as a precursor to the concept of PNOs (A. Kumar and T. D. Crawford. Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory. {em J. Phys. Chem. A}, 2017, 121(3), pp 708 716) and the improved FVNO++ method (A. Kumar and T. D. Crawford. Perturbed Natural Orbitals for Coupled-Cluster Linear-Response Theory. 2018, {em manuscript in preparation}). The essence of these modified schemes (FVNO++ and PNO++) lie in finding suitable field perturbed one-electron densities to construct ``perturbation aware" virtual spaces which, by construction, are much more compact for describing response properties, making them ideal for applications on large molecular systems. Advisors/Committee Members: Crawford, T. Daniel (committeechair), Esker, Alan R. (committee member), Valeyev, Eduard Faritovich (committee member), Troya, Diego (committee member).

Subjects/Keywords: Coupled Cluster; Reduced-Scaling; Response Properties

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APA (6^th Edition):

Kumar, A. (2018). Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/83846

Chicago Manual of Style (16^th Edition):

Kumar, Ashutosh. “Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties.” 2018. Doctoral Dissertation, Virginia Tech. Accessed January 19, 2021. http://hdl.handle.net/10919/83846.

MLA Handbook (7^th Edition):

Kumar, Ashutosh. “Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties.” 2018. Web. 19 Jan 2021.

Vancouver:

Kumar A. Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties. [Internet] [Doctoral dissertation]. Virginia Tech; 2018. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/10919/83846.

Council of Science Editors:

Kumar A. Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties. [Doctoral Dissertation]. Virginia Tech; 2018. Available from: http://hdl.handle.net/10919/83846

Johannes Gutenberg Universität Mainz

16. Mück, Leonie Anna. Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry.

Degree: 2012, Johannes Gutenberg Universität Mainz

URL: http://ubm.opus.hbz-nrw.de/volltexte/2013/3400/

►

Diese Dissertation demonstriert und verbessert die Vorhersagekraft der Coupled-Cluster-Theorie im Hinblick auf die hochgenaue Berechnung von Moleküleigenschaften. Die Demonstration erfolgt mittels Extrapolations- und Additivitätstechniken in… (more)

▼

Diese Dissertation demonstriert und verbessert die Vorhersagekraft der Coupled-Cluster-Theorie im Hinblick auf die hochgenaue Berechnung von Moleküleigenschaften. Die Demonstration erfolgt mittels Extrapolations- und Additivitätstechniken in der Single-Referenz-Coupled-Cluster-Theorie, mit deren Hilfe die Existenz und Struktur von bisher unbekannten Molekülen mit schweren Hauptgruppenelementen vorhergesagt wird. Vor allem am Beispiel von cyclischem SiS₂, einem dreiatomigen Molekül mit 16 Valenzelektronen, wird deutlich, dass die Vorhersagekraft der Theorie sich heutzutage auf Augenhöhe mit dem Experiment befindet: Theoretische Überlegungen initiierten eine experimentelle Suche nach diesem Molekül, was schließlich zu dessen Detektion und Charakterisierung mittels Rotationsspektroskopie führte. Die Vorhersagekraft der Coupled-Cluster-Theorie wird verbessert, indem eine Multireferenz-Coupled-Cluster-Methode für die Berechnung von Spin-Bahn-Aufspaltungen erster Ordnung in 2^Pi-Zuständen entwickelt wird. Der Fokus hierbei liegt auf Mukherjee's Variante der Multireferenz-Coupled-Cluster-Theorie, aber prinzipiell ist das vorgeschlagene Berechnungsschema auf alle Varianten anwendbar. Die erwünschte Genauigkeit beträgt 10 cm^-1. Sie wird mit der neuen Methode erreicht, wenn Ein- und Zweielektroneneffekte und bei schweren Elementen auch skalarrelativistische Effekte berücksichtigt werden. Die Methode eignet sich daher in Kombination mit Coupled-Cluster-basierten Extrapolations-und Additivitätsschemata dafür, hochgenaue thermochemische Daten zu berechnen.

This dissertation demonstrates and improves the predictive power of coupled-cluster theory regarding the high accuracy calculation of molecular properties. The demonstration is achieved using extrapolation and additivity techniques in single-reference coupled-cluster theory to predict the existence and structure of hitherto unknown molecules containing heavy main-group elements. Especially the case of the 16-electron triatomic cyclic SiS₂ exemplifies how regarding predictive power nowadays theory is on a par with experiments: Theoretical considerations initiated an experimental search for this molecule which eventually led to its detection and characterization by rotational spectroscopy. The improvement of coupled-cluster theory's predictive power is accomplished by developing a multireference coupled-cluster method for the calculation of first-order spin-orbit splittings in ^2Pi states. The focus lies on Mukherjee's variant of multireference coupled-cluster theory but in principle the proposed scheme is universally applicable. The declared goal to predict spin-orbit splittings with an accuracy of 10 cm^-1 is achieved if one- and two-electron effects and (in case of heavy elements) scalar-relativistic effects are accounted for. The method is thus fit to be incorporated into coupled-cluster based extrapolation and additivity schemes for the high-accuracy calculation of thermochemical data.

Subjects/Keywords: Theoretische Chemie, Coupled-Cluster-Theorie; Theoretical Chemistry, Coupled-Cluster Theory; Chemistry and allied sciences

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Mück, L. A. (2012). Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2013/3400/

Chicago Manual of Style (16^th Edition):

Mück, Leonie Anna. “Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry.” 2012. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed January 19, 2021. http://ubm.opus.hbz-nrw.de/volltexte/2013/3400/.

MLA Handbook (7^th Edition):

Mück, Leonie Anna. “Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry.” 2012. Web. 19 Jan 2021.

Vancouver:

Mück LA. Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2012. [cited 2021 Jan 19]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2013/3400/.

Council of Science Editors:

Mück LA. Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2012. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2013/3400/

University of Florida

17. Rishi, Varun Kumar. In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios.

Degree: PhD, Chemistry, 2017, University of Florida

URL: https://ufdc.ufl.edu/UFE0050867

► Coupled Cluster methods provide the most accurate route to the solution of the Schrodinger equation for molecular systems. Their advantage over other quantum chemical methods… (more)

Subjects/Keywords: coupled-cluster – distinguishable-cluster – eom-dcsd – eom-pccsd

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APA (6^th Edition):

Rishi, V. K. (2017). In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0050867

Chicago Manual of Style (16^th Edition):

Rishi, Varun Kumar. “In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios.” 2017. Doctoral Dissertation, University of Florida. Accessed January 19, 2021. https://ufdc.ufl.edu/UFE0050867.

MLA Handbook (7^th Edition):

Rishi, Varun Kumar. “In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios.” 2017. Web. 19 Jan 2021.

Vancouver:

Rishi VK. In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios. [Internet] [Doctoral dissertation]. University of Florida; 2017. [cited 2021 Jan 19]. Available from: https://ufdc.ufl.edu/UFE0050867.

Council of Science Editors:

Rishi VK. In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios. [Doctoral Dissertation]. University of Florida; 2017. Available from: https://ufdc.ufl.edu/UFE0050867

University of Illinois – Urbana-Champaign

18. Gupta, Piyush. A generalized finite element method for the simulation of non-planar three-dimensional hydraulic fracture propagation.

Degree: PhD, Civil Engineering, 2016, University of Illinois – Urbana-Champaign

URL: http://hdl.handle.net/2142/90534

► Hydraulic fractures are a class of tensile fractures that occur in brittle and quasi-brittle materials due to the injection of a viscous fluid. Hydraulic fractures… (more)

▼ Hydraulic fractures are a class of tensile fractures that occur in brittle and quasi-brittle materials due to the injection of a viscous fluid. Hydraulic fractures occur both naturally and created deliberately for engineering applications. In the oil and gas industry, it is a preferred method to enhance the recovery of hydrocarbons by creation of permeable pathways. A successful hydraulic fracturing treatment may increase the production tens of times, making the technique economically attractive. Yet, there are concerns about the environmental impact of the toxic fluids used in reservoir treatment. The potential of groundwater contamination from the hydraulic fracturing treatments has been one of the major roadblocks for its rapid development. One of the main reasons for this concern is the lack of a thorough understanding of induced hydraulic fracture propagation. With the advent of real-time monitoring techniques fully three-dimensional models that can be used to update treatment designs in real time as information is fed back into the models. Typically, hydraulic fracturing of low-permeability shale reservoirs involves modeling of three coupled processes: (i) the mechanical deformation of the rock induced by the applied fluid pressure on fracture faces; (ii) the flow of viscous fracturing fluid in the fracture; and (iii) the fracture propagation in the rock from the induced hydraulic loading. Additional difficulties in modeling of this already challenging problem are, for example, change in magnitude and/or orientation of the in-situ confining stresses, presence of a nearby natural fracture/fault, transport of suspended proppant particles within the fracture etc. In this work, we develop a fully-coupled system of equations for modeling non-planar three-dimensional hydraulic fracture propagation with a Generalized/Extended Finite Element Method (G/XFEM). This method greatly facilitates the discretization of complex 3-D fractures since the finite element mesh is not required to fit the crack surface(s). Adaptive surface triangulations are used to represent complex 3-D fracture surfaces. Such explicit surface representation retains the finer and complex details of the fracture, thus providing a high fidelity numerical simulation. The proposed coupled formulation does not make any assumptions about the geometry of the solid domain or the fracture surface except that the fracture geometry is such that the fluid flow in the fracture can be modeled using the Reynolds lubrication equation. A modified Newton – Raphson algorithm to solve the nonlinear system of coupled equations is also developed. The stress and pressure singularities of the solution of hydraulic fracturing problems require adaptive mesh refinement for efficient discretization error control. Dealing with adaptive mesh refinement in time-dependent problems is challenging for any method. This is typically handled through mappings of solutions at every time step. In this work, we avoid volume mappings by taking advantage of the explicit… Advisors/Committee Members: Duarte, Carlos Armando (advisor), Duarte, Carlos Armando (Committee Chair), Valocchi, Albert J (committee member), Masud, Arif (committee member), Elbanna, Ahmed E (committee member), Gordon, Peter (committee member).

Subjects/Keywords: Hydraulic fracturing; Generalized Finite Element Method (GFEM); Extended Finite Element Method (XFEM); Multi-physics; Coupled formulation; Hydro-mechanical coupling; Non-planar fracture propagation; Injection fracturing; Reynold’s lubrication theory; Fluid flow; Fluid-Driven fracturing; Geomechanics

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APA (6^th Edition):

Gupta, P. (2016). A generalized finite element method for the simulation of non-planar three-dimensional hydraulic fracture propagation. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/90534

Chicago Manual of Style (16^th Edition):

Gupta, Piyush. “A generalized finite element method for the simulation of non-planar three-dimensional hydraulic fracture propagation.” 2016. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed January 19, 2021. http://hdl.handle.net/2142/90534.

MLA Handbook (7^th Edition):

Gupta, Piyush. “A generalized finite element method for the simulation of non-planar three-dimensional hydraulic fracture propagation.” 2016. Web. 19 Jan 2021.

Vancouver:

Gupta P. A generalized finite element method for the simulation of non-planar three-dimensional hydraulic fracture propagation. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2016. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/2142/90534.

Council of Science Editors:

Gupta P. A generalized finite element method for the simulation of non-planar three-dimensional hydraulic fracture propagation. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2016. Available from: http://hdl.handle.net/2142/90534

19. Jana, Sayantee. Inference for Generalized Multivariate Analysis of Variance (GMANOVA) Models and High-dimensional Extensions.

Degree: PhD, 2017, McMaster University

URL: http://hdl.handle.net/11375/22043

► A Growth Curve Model (GCM) is a multivariate linear model used for analyzing longitudinal data with short to moderate time series. It is a special… (more)

▼ A Growth Curve Model (GCM) is a multivariate linear model used for analyzing longitudinal data with short to moderate time series. It is a special case of Generalized Multivariate Analysis of Variance (GMANOVA) models. Analysis using the GCM involves comparison of mean growths among different groups. The classical GCM, however, possesses some limitations including distributional assumptions, assumption of identical degree of polynomials for all groups and it requires larger sample size than the number of time points. In this thesis, we relax some of the assumptions of the traditional GCM and develop appropriate inferential tools for its analysis, with the aim of reducing bias, improving precision and to gain increased power as well as overcome limitations of high-dimensionality. Existing methods for estimating the parameters of the GCM assume that the underlying distribution for the error terms is multivariate normal. In practical problems, however, we often come across skewed data and hence estimation techniques developed under the normality assumption may not be optimal. Simulation studies conducted in this thesis, in fact, show that existing methods are sensitive to the presence of skewness in the data, where estimators are associated with increased bias and mean square error (MSE), when the normality assumption is violated. Methods appropriate for skewed distributions are, therefore, required. In this thesis, we relax the distributional assumption of the GCM and provide estimators for the mean and covariance matrices of the GCM under multivariate skew normal (MSN) distribution. An estimator for the additional skewness parameter of the MSN distribution is also provided. The estimators are derived using the expectation maximization (EM) algorithm and extensive simulations are performed to examine the performance of the estimators. Comparisons with existing estimators show that our estimators perform better than existing estimators, when the underlying distribution is multivariate skew normal. Illustration using real data set is also provided, wherein Triglyceride levels from the Framingham Heart Study is modelled over time. The GCM assumes equal degree of polynomial for each group. Therefore, when groups means follow different shapes of polynomials, the GCM fails to accommodate this difference in one model. We consider an extension of the GCM, wherein mean responses from different groups can have different shapes, represented by polynomials of different degree. Such a model is referred to as Extended Growth Curve Model (EGCM). We extend our work on GCM to EGCM, and develop estimators for the mean and covariance matrices under MSN errors. We adopted the Restricted Expectation Maximization (REM) algorithm, which is based on the multivariate Newton-Raphson (NR) method and Lagrangian optimization. However, the multivariate NR method and hence, the existing REM algorithm are applicable to vector parameters and the parameters of interest in this study are matrices. We, therefore, extended the NR approach to matrix… Advisors/Committee Members: Hamid, Dr. Jemila, Balakrishnan, Prof. Narayanaswamy, Mathematics and Statistics.

Subjects/Keywords: Growth Curve Model (GCM); GMANOVA models; Bayesian methods; High-dimensional data; Longitudinal analysis; Multivariate Skew Normal distribution; Extended Growth Curve Model (EGCM); EM algorithm; Restricted EM algorithm; Matrix Newton Raphson method

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Jana, S. (2017). Inference for Generalized Multivariate Analysis of Variance (GMANOVA) Models and High-dimensional Extensions. (Doctoral Dissertation). McMaster University. Retrieved from http://hdl.handle.net/11375/22043

Chicago Manual of Style (16^th Edition):

Jana, Sayantee. “Inference for Generalized Multivariate Analysis of Variance (GMANOVA) Models and High-dimensional Extensions.” 2017. Doctoral Dissertation, McMaster University. Accessed January 19, 2021. http://hdl.handle.net/11375/22043.

MLA Handbook (7^th Edition):

Jana, Sayantee. “Inference for Generalized Multivariate Analysis of Variance (GMANOVA) Models and High-dimensional Extensions.” 2017. Web. 19 Jan 2021.

Vancouver:

Jana S. Inference for Generalized Multivariate Analysis of Variance (GMANOVA) Models and High-dimensional Extensions. [Internet] [Doctoral dissertation]. McMaster University; 2017. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/11375/22043.

Council of Science Editors:

Jana S. Inference for Generalized Multivariate Analysis of Variance (GMANOVA) Models and High-dimensional Extensions. [Doctoral Dissertation]. McMaster University; 2017. Available from: http://hdl.handle.net/11375/22043

20. Dinh, Anh thi. Finite Element Methods for nonlinear interface problems. Application to a bioﬁlm growth model : Méthodes d'éléments finis pour des systèmes d'EDP non linéaires avec interface. Application à un modèle de croissance de biofilm.

Degree: Docteur es, Mathématiques appliquées, 2018, Sorbonne Paris Cité

URL: http://www.theses.fr/2018USPCD083

►

Un biofilm est un ensemble de micro-organismes tels que les bactéries, les champignons ou encore les algues qui vivent en communauté. Les biofilms ont la… (more)

▼

Un biofilm est un ensemble de micro-organismes tels que les bactéries, les champignons ou encore les algues qui vivent en communauté. Les biofilms ont la capacité d’être présents en tout lieu. Ils sont observés dans les milieux aqueux ou humides. Ils peuvent se développer sur n’importe quel type de surface naturelle ou artificielle,qu’elle soit minérale (roche, interfaces air-liquide...) ou organique (peau, tube digestif,racines et feuilles des plantes), industrielle (canalisations, coques des navires) ou médicale comme les prothèses et les cathéters. Cette ubiquité est à l’origine de nombreuses infections bactériennes. Les infections nosocomiales contractées dans les hôpitaux sont un exemple majeur. Certaines de ces infections pouvant être mortelles.Le traitement médical des biofilms est souvent inefficace pour lutter contre ce type d’infection. Il est donc important de comprendre les mécanismes de croissance d’un biofilm. Telle est la motivation de la présente thèse. Afin de réaliser des simulations numériques d’un modèle décrivant la croissance d’un biofilm, nous combinons différentes méthodes de calcul basées sur la méthode Nitsche-Extended Finite Element Method (NXFEM) ainsi que sur la méthode des lignes de niveau. Ces méthodes nous permettent d’étudier des modèles complexes dans lesquels l’interface entre le biofilm et son environnement est capable de se déformer tout en dépendant du temps. Ceci permet de considérer une discrétisation à l’aide d’un maillage ne coïncidant pas avec l’interface biofilm/environnement.Nous présentons également une technique de découplage d’un système d’équations aux dérivées partielles semi-linéaires et la fac¸on dont nous appliquons la méthode NXFEM pour résoudre un tel problème. Ce système est en relation avec le modèle de croissance du biofilm qui est traité dans cette thèse. Pour l’implémentation, une boite à outils NXFEM, développée en Matlab, a été entièrement conçue pour résoudre un tel problème. Nous donnons dans ce document les détails des algorithmes et techniques numériques utilisés afin que chacun puisse utiliser cette boite à outils pour ses propres projets.

A biofilm is a collective of living, reproducing microorganisms, such as bacteria, that stick together as a colony or community. They appear everywhere in human life and have impacts on our environment. Biofilm modeling, together with laboratory experiments,has risen toproduce quantitative tools for scientists to better understand the biofilm’s growth. This thesis is motivated to research on this subject.A combination of computational methods which are based on Nitsche-Extended Finite Element Method (NXFEM), Level Set Method and some other stabilized techniques is used to solve and simulate a biofilm growth model. These methods allow us to work with a complex scheme in which the interface between the biofilm and its environment may change with time and on an unfitted mesh. We also present a technique of decoupling a system of semilinear differential equations and how we apply the NXFEM method to solve such a…

Advisors/Committee Members: Dhersin, Jean-Stéphane (thesis director).

Subjects/Keywords: NXFEM - Nitsche-Extended Finite Element Method; NXFEM - Nitsche-Extended Finite Element Method

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Dinh, A. t. (2018). Finite Element Methods for nonlinear interface problems. Application to a bioﬁlm growth model : Méthodes d'éléments finis pour des systèmes d'EDP non linéaires avec interface. Application à un modèle de croissance de biofilm. (Doctoral Dissertation). Sorbonne Paris Cité. Retrieved from http://www.theses.fr/2018USPCD083

Chicago Manual of Style (16^th Edition):

Dinh, Anh thi. “Finite Element Methods for nonlinear interface problems. Application to a bioﬁlm growth model : Méthodes d'éléments finis pour des systèmes d'EDP non linéaires avec interface. Application à un modèle de croissance de biofilm.” 2018. Doctoral Dissertation, Sorbonne Paris Cité. Accessed January 19, 2021. http://www.theses.fr/2018USPCD083.

MLA Handbook (7^th Edition):

Dinh, Anh thi. “Finite Element Methods for nonlinear interface problems. Application to a bioﬁlm growth model : Méthodes d'éléments finis pour des systèmes d'EDP non linéaires avec interface. Application à un modèle de croissance de biofilm.” 2018. Web. 19 Jan 2021.

Vancouver:

Dinh At. Finite Element Methods for nonlinear interface problems. Application to a bioﬁlm growth model : Méthodes d'éléments finis pour des systèmes d'EDP non linéaires avec interface. Application à un modèle de croissance de biofilm. [Internet] [Doctoral dissertation]. Sorbonne Paris Cité; 2018. [cited 2021 Jan 19]. Available from: http://www.theses.fr/2018USPCD083.

Council of Science Editors:

Dinh At. Finite Element Methods for nonlinear interface problems. Application to a bioﬁlm growth model : Méthodes d'éléments finis pour des systèmes d'EDP non linéaires avec interface. Application à un modèle de croissance de biofilm. [Doctoral Dissertation]. Sorbonne Paris Cité; 2018. Available from: http://www.theses.fr/2018USPCD083

East Tennessee State University

21. Tang, Qi. Comparison of Different Methods for Estimating Log-normal Means.

Degree: MS, Mathematical Sciences, 2014, East Tennessee State University

URL: https://dc.etsu.edu/etd/2338

► The log-normal distribution is a popular model in many areas, especially in biostatistics and survival analysis where the data tend to be right skewed.… (more)

Subjects/Keywords: Log-normal distribution; Log-normal means; Frequentist method; Bayesian method; MSE; Simulation; Statistical Theory

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Tang, Q. (2014). Comparison of Different Methods for Estimating Log-normal Means. (Thesis). East Tennessee State University. Retrieved from https://dc.etsu.edu/etd/2338

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Tang, Qi. “Comparison of Different Methods for Estimating Log-normal Means.” 2014. Thesis, East Tennessee State University. Accessed January 19, 2021. https://dc.etsu.edu/etd/2338.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Tang, Qi. “Comparison of Different Methods for Estimating Log-normal Means.” 2014. Web. 19 Jan 2021.

Vancouver:

Tang Q. Comparison of Different Methods for Estimating Log-normal Means. [Internet] [Thesis]. East Tennessee State University; 2014. [cited 2021 Jan 19]. Available from: https://dc.etsu.edu/etd/2338.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Tang Q. Comparison of Different Methods for Estimating Log-normal Means. [Thesis]. East Tennessee State University; 2014. Available from: https://dc.etsu.edu/etd/2338

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Johannes Gutenberg Universität Mainz

22. Pabst, Mathias. Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere.

Degree: 2011, Johannes Gutenberg Universität Mainz

URL: http://ubm.opus.hbz-nrw.de/volltexte/2011/2761/

► Die Themengebiete dieser Arbeit umfassen sowohl methodische Weiterentwicklungen im Rahmen der ab initio zweiter Ordnungsmethoden CC2 und ADC(2) als auch Anwendungen dieser Weiterentwick-lungen auf aktuelle… (more)

▼ Die Themengebiete dieser Arbeit umfassen sowohl methodische Weiterentwicklungen im Rahmen der ab initio zweiter Ordnungsmethoden CC2 und ADC(2) als auch Anwendungen dieser Weiterentwick-lungen auf aktuelle Fragestellungen. Die methodischen Erweiterungen stehen dabei hauptsächlich im Zusammenhang mit Übergangsmomenten zwischen angeregten Zuständen. Durch die Implementie-rung der selbigen ist nun die Berechnung transienter Absorptionsspektren möglich. Die Anwendungen behandeln vorwiegend das Feld der organischen Halbleiter und deren photo-elektronische Eigen-schaften. Dabei spielen die bislang wenig erforschten Triplett-Excimere eine zentrale Rolle.rnDie Übergangsmomente zwischen angeregten Zuständen wurden in das Programmpaket TUR-BOMOLE implementiert. Dadurch wurde die Berechnung der Übergangsmomente zwischen Zustän-den gleicher Multiplizität (d.h. sowohl Singulett-Singulett- als auch Triplett-Triplett-Übergänge) und unterschiedlicher Multiplizität (also Singulett-Triplett-Übergänge) möglich. Als Erweiterung wurde durch ein Interface zum ORCA Programm die Berechnung von Spin-Orbit-Matrixelementen (SOMEs) implementiert. Des Weiteren kann man mit dieser Implementierung auch Übergänge in offenschaligen Systemen berechnen. Um den Speicherbedarf und die Rechenzeit möglichst gering zu halten wurde die resolution-of-the-identity (RI-) Näherung benutzt. Damit lässt sich der Speicherbedarf von O(N4) auf O(N3) reduzieren, da die mit O(N4) skalierenden Größen (z. B. die T2-Amplituden) sehr effizient aus RI-Intermediaten berechnet werden können und daher nicht abgespeichert werden müssen. Dadurch wird eine Berechnung für mittelgroße Moleküle (ca. 20-50 Atome) mit einer angemessenen Basis möglich.rnDie Genauigkeit der Übergangsmomente zwischen angeregten Zuständen wurde für einen Testsatz kleiner Moleküle sowie für ausgewählte größere organische Moleküle getestet. Dabei stellte sich her-aus, dass der Fehler der RI-Näherung sehr klein ist. Die Vorhersage der transienten Spektren mit CC2 bzw. ADC(2) birgt allerdings ein Problem, da diese Methoden solche Zustände nur sehr unzureichend beschreiben, welche hauptsächlich durch zweifach-Anregungen bezüglich der Referenzdeterminante erzeugt werden. Dies ist für die Spektren aus dem angeregten Zustand relevant, da Übergänge zu diesen Zuständen energetisch zugänglich und erlaubt sein können. Ein Beispiel dafür wird anhand eines Singulett-Singulett-Spektrums in der vorliegenden Arbeit diskutiert. Für die Übergänge zwischen Triplettzuständen ist dies allerdings weniger problematisch, da die energetisch niedrigsten Doppelan-regungen geschlossenschalig sind und daher für Tripletts nicht auftreten.rnVon besonderem Interesse für diese Arbeit ist die Bildung von Excimeren im angeregten Triplettzu-stand. Diese können aufgrund starker Wechselwirkungen zwischen den π-Elektronensystemen großer organischer Moleküle auftreten, wie sie zum Beispiel als organische Halbleiter in organischen Leucht-dioden eingesetzt werden. Dabei können die Excimere die photo-elktronischen Eigenschaften dieser Substanzen…

Subjects/Keywords: Übergangsmomente, Coupled-Cluster-Theorie, angeregte Zustände, Triplett, Excimere; Transition moments, Coupled-Cluster theory, excited states, triplet, excimer; Chemistry and allied sciences

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Pabst, M. (2011). Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2011/2761/

Chicago Manual of Style (16^th Edition):

Pabst, Mathias. “Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere.” 2011. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed January 19, 2021. http://ubm.opus.hbz-nrw.de/volltexte/2011/2761/.

MLA Handbook (7^th Edition):

Pabst, Mathias. “Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere.” 2011. Web. 19 Jan 2021.

Vancouver:

Pabst M. Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2011. [cited 2021 Jan 19]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2011/2761/.

Council of Science Editors:

Pabst M. Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2011. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2011/2761/

Johannes Gutenberg Universität Mainz

23. Jagau, Thomas-Christian. Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory.

Degree: 2012, Johannes Gutenberg Universität Mainz

URL: http://ubm.opus.hbz-nrw.de/volltexte/2013/3439/

►

Coupled-cluster (CC) theory is one of the most successful approaches in high-accuracy quantum chemistry. The present thesis makes a number of contributions to the determination… (more)

▼

Coupled-cluster (CC) theory is one of the most successful approaches in high-accuracy quantum chemistry. The present thesis makes a number of contributions to the determination of molecular properties and excitation energies within the CC framework. The multireference CC (MRCC) method proposed by Mukherjee and coworkers (Mk-MRCC) has been benchmarked within the singles and doubles approximation (Mk-MRCCSD) for molecular equilibrium structures. It is demonstrated that Mk-MRCCSD yields reliable results for multireference cases where single-reference CC methods fail. At the same time, the present work also illustrates that Mk-MRCC still suffers from a number of theoretical problems and sometimes gives rise to results of unsatisfactory accuracy. To determine polarizability tensors and excitation spectra in the MRCC framework, the Mk-MRCC linear-response function has been derived together with the corresponding linear-response equations. Pilot applications show that Mk-MRCC linear-response theory suffers from a severe problem when applied to the calculation of dynamic properties and excitation energies: The Mk-MRCC sufficiency conditions give rise to a redundancy in the Mk-MRCC Jacobian matrix, which entails an artificial splitting of certain excited states. This finding has established a new paradigm in MRCC theory, namely that a convincing method should not only yield accurate energies, but ought to allow for the reliable calculation of dynamic properties as well. In the context of single-reference CC theory, an analytic expression for the dipole Hessian matrix, a third-order quantity relevant to infrared spectroscopy, has been derived and implemented within the CC singles and doubles approximation. The advantages of analytic derivatives over numerical differentiation schemes are demonstrated in some pilot applications.

Eine der erfolgreichsten Methoden für hochgenaue quantenchemische Rechnungen ist die Coupled-Cluster (CC)-Theorie. Die vorliegende Arbeit leistet eine Reihe von Beiträgen zur Bestimmung von Moleküleigenschaften und Anregungsenergien im Rahmen der CC-Theorie. Die von Mukherjee et al. vorgeschlagene Multireferenz-Coupled-Cluster-Methode (Mk-MRCC) wurde in der Singles-and-Doubles-Näherung (Mk-MRCCSD) hinsichtlich ihrer Leistungsfähigkeit bei der Bestimmung von molekularen Gleichgewichtsstrukturen untersucht. Es wird gezeigt, dass die Mk-MRCCSD-Methode in der Lage ist, Multireferenzfälle korrekt zu beschreiben, wohingegen Single-Referenz-CC-Methoden versagen. Gleichzeitig verdeutlicht die vorliegende Arbeit aber auch, dass die Mk-MRCC-Methode an einer Reihe von theoretischen Problemen leidet und teilweise zu Ergebnissen von unbefriedigender Genauigkeit führt. Zur Bestimmung von Polarisierbarkeiten und Anregungsenergien im Rahmen der MRCC-Theorie wurden die lineare Antwortfunktion und die linearen Antwortgleichungen für den Mk-MRCC-Ansatz hergeleitet. Erste Anwendungen zeigen, dass die Mk-MRCC-Antworttheorie unter einem erheblichen Problem leidet, wenn sie zur Berechnung von frequenzabhängigen…

Subjects/Keywords: Theoretische Chemie; Quantenchemie; Coupled-Cluster-Theorie; theoretical chemistry; quantum chemistry; coupled-cluster theory; Chemistry and allied sciences

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Jagau, T. (2012). Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2013/3439/

Chicago Manual of Style (16^th Edition):

Jagau, Thomas-Christian. “Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory.” 2012. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed January 19, 2021. http://ubm.opus.hbz-nrw.de/volltexte/2013/3439/.

MLA Handbook (7^th Edition):

Jagau, Thomas-Christian. “Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory.” 2012. Web. 19 Jan 2021.

Vancouver:

Jagau T. Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2012. [cited 2021 Jan 19]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2013/3439/.

Council of Science Editors:

Jagau T. Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2012. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2013/3439/

24. Alves, Tiago Vinicius. Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas.

Degree: PhD, Química, 2013, University of São Paulo

URL: http://www.teses.usp.br/teses/disponiveis/46/46136/tde-05082013-143540/ ;

►

Neste estudo, parâmetros estruturais, energéticos e da frequências vibracionais para os estados X 3Σ- e A 3II do radical CNN e X 2II das espécies… (more)

▼

Neste estudo, parâmetros estruturais, energéticos e da frequências vibracionais para os estados X 3Σ- e A 3II do radical CNN e X 2II das espécies iônicas CNN+ e CNN- foram obtidos no nível de teoria CCSD(T)/CBST-5. No estudo termoquímico, os valores para o calor de formação da espécie neutra foram, ΔHf (O K) = 138,89 kcal/mol e ΔHf (298,15 K) = 139,65 kcal/mol. Para o potencial de ionização e a afinidade eletrônica, os resultados deste trabalho são 10,969 e 1,743 eV, respectivamente. Otimizações de geometria para os estados eletrônicos X 3Σ-, A 3II, a 1Δ, b 1Σ+, c 1II, d X 1Σ- e B 3Σ- realizadas com a metodologia MRCI nos permitiram obter valores para Te. Além disso, as energias de transição vertical para 15 estados eletrônicos também foram determinadas. Utilizando o nível de teoria CCSD(T)-F12b/CBSD-Q, geometrias de equilíbrio e frequências vibracionais harmônicas e anarmônicas foram estimadas para a molécula C30 e seu ânion C30-. Uma avaliação dos efeitos que inclusão dos elétrons do caroço no cálculo de diferentes propriedades foi realizada. Descrevemos a primeira determinação do calor de formação para a molécula C3O, ΔHf (0 K) = 79,41 kcal/mol e ΔHf( (298,15 K) = 83,39 kcal/mol, além do cálculo da afinidade eletrônica (1,114 eV). No que se refere à cinética e à dinâmica química, a determinação das constantes de velocidade foi realizada para duas reações de abstração de hidrogênio. Na primeira, as constantes de velocidade para a reação S (3P) + CH4 → SH + CH3, numa ampla faixa de temperaturas (T = 200 - 3000 K), foram determinadas utilizando SS-VTST/MT combinada com cálculos DFT/M05-2X/MG3S. A 1200 K, a constante de velocidade CVT/SCT para este processo (2,85 x 10-14 cm3 molécula-1 s-1) está em excelente concordância com o resultado experimental (8,14 x 10-14 cm3 molécula-1 s-1). Na segunda, o estudo a reação de abstração de hidrogênio do butanoato de metila por hidrogênio atômico foi realizada utilizando a abordagem cinética MS-VTST/MT combidada com cálculos MPWB1K/G- 31+G(d,p). Nesta aproximação cinética, a anarmonicidade associada às torções angulares amortecidas, bem como o acoplamento entre elas foram consideradas no cálculo das constante de velocidade. Neste processo, verificamos que a inclusão da anarmonicidade torcional nas constantes de velocidade aumenta a constante de velocidade em aproximadamente 8-10% a altas temperaturas (T = 1000 -2000 K). A temperaturas mais baixas, os efeitos de tunelamento são predominantes e a constante de velocidade CVT/SCT para a reação CH3CH2CH2COOCH3 + H (2S) → CH2CH2CH2COOCH3 + H (2S) a 300 K (6,17 x 10-18 cm3 molécula-1 s-1) é 8,2 vezes maior que a obtida com CVT (5,07 x 10-17 cm3 molécula-1 s-1).

In this study, the structures, energies and vibrational frequencies for the X 3Σ- e A3II electronic states of CNN, and X 2II of the ions CNN+ and CNN- were obtained at the CCSD(T)/CBST-5 level of theory. Additionally, we also estimated the heats of formation for the neutral species ΔHf (0 K) = 138.89…

Advisors/Committee Members: Ornellas, Fernando Rei.

Subjects/Keywords: Chemical kinetics; Cinética química; Combustion reactions; Coupled-Cluster; Coupled-Cluster; DFT; DFT; MRCI; MRCI; Quantum chemistry; Química quântica; Reações de combustão

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Alves, T. V. (2013). Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/46/46136/tde-05082013-143540/ ;

Chicago Manual of Style (16^th Edition):

Alves, Tiago Vinicius. “Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas.” 2013. Doctoral Dissertation, University of São Paulo. Accessed January 19, 2021. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-05082013-143540/ ;.

MLA Handbook (7^th Edition):

Alves, Tiago Vinicius. “Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas.” 2013. Web. 19 Jan 2021.

Vancouver:

Alves TV. Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas. [Internet] [Doctoral dissertation]. University of São Paulo; 2013. [cited 2021 Jan 19]. Available from: http://www.teses.usp.br/teses/disponiveis/46/46136/tde-05082013-143540/ ;.

Council of Science Editors:

Alves TV. Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas. [Doctoral Dissertation]. University of São Paulo; 2013. Available from: http://www.teses.usp.br/teses/disponiveis/46/46136/tde-05082013-143540/ ;

25. McClain, James David. Correlated Methods for Excited States in Periodic Systems .

Degree: PhD, 2017, Princeton University

URL: http://arks.princeton.edu/ark:/88435/dsp01bg257h72m

► In this thesis we apply equation-of-motion coupled-cluster theory to obtain the ground-state and excited-state of three-dimensional solids. We show the problems theorists face in applying… (more)

Subjects/Keywords: cluster; coupled; coupled-cluster; equation; motion; periodic

…method would not fair well in solids due to the issue of size-extensivity. The coupled-cluster… …Tom also instilled in me a deep respect for the coupled-cluster methods and their utility… …the ground state coupled-cluster methods CCSD and CCSD(T) [8]. And… …primary contribution was to the coupled-cluster methods for ground and excited states, in… …particular the coupled-cluster singles and doubles (CCSD) and equation-of-motion (…

2 more images…

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APA (6^th Edition):

McClain, J. D. (2017). Correlated Methods for Excited States in Periodic Systems . (Doctoral Dissertation). Princeton University. Retrieved from http://arks.princeton.edu/ark:/88435/dsp01bg257h72m

Chicago Manual of Style (16^th Edition):

McClain, James David. “Correlated Methods for Excited States in Periodic Systems .” 2017. Doctoral Dissertation, Princeton University. Accessed January 19, 2021. http://arks.princeton.edu/ark:/88435/dsp01bg257h72m.

MLA Handbook (7^th Edition):

McClain, James David. “Correlated Methods for Excited States in Periodic Systems .” 2017. Web. 19 Jan 2021.

Vancouver:

McClain JD. Correlated Methods for Excited States in Periodic Systems . [Internet] [Doctoral dissertation]. Princeton University; 2017. [cited 2021 Jan 19]. Available from: http://arks.princeton.edu/ark:/88435/dsp01bg257h72m.

Council of Science Editors:

McClain JD. Correlated Methods for Excited States in Periodic Systems . [Doctoral Dissertation]. Princeton University; 2017. Available from: http://arks.princeton.edu/ark:/88435/dsp01bg257h72m

University of Georgia

26. Magers, David Brandon. Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory.

Degree: 2014, University of Georgia

URL: http://hdl.handle.net/10724/30534

► Modern ab initio electronic theory provides an accurate method to compute molecular properties of subchemical accuracy. Despite recent advances and developments, many challenges arise that… (more)

Subjects/Keywords: coupled cluster theory; multireference coupled cluster theory; Møller-Plesset theory; basis set extrapolation; focal point analysis

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APA (6^th Edition):

Magers, D. B. (2014). Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/30534

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Magers, David Brandon. “Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory.” 2014. Thesis, University of Georgia. Accessed January 19, 2021. http://hdl.handle.net/10724/30534.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Magers, David Brandon. “Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory.” 2014. Web. 19 Jan 2021.

Vancouver:

Magers DB. Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/10724/30534.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Magers DB. Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/30534

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Australian National University

27. Farage, Catherine. The Link Between Extended Line Emission and AGN Feedback in Brightest Cluster Galaxies .

Degree: 2011, Australian National University

URL: http://hdl.handle.net/1885/9057

► This thesis presents a study of the optical emission-line regions of low-redshift brightest cluster galaxies (BCGs) and how these are connected to energy feedback in… (more)

▼ This thesis presents a study of the optical emission-line regions of low-redshift brightest cluster galaxies (BCGs) and how these are connected to energy feedback in cluster cores. The cores of massive galaxy clusters appear to undergo cycles of self-regulating energy feedback, in which the output of nuclear activity in BCGs offsets much of the hot cluster gas cooling. Many of the BCGs in these `cool-core' clusters are surrounded by extended filamentary nebulae that produce characteristic low-ionisation emission spectra. The origin and sources of excitation of these structures are not well understood. A sample of BCGs was observed with a new wide-field, optical integral-field spectrograph. These galaxies produce strong line emission with a range of integrated luminosities. Maps of the morphology and velocities of the line-emitting gas are constructed from these data. A deep observation of the nearby galaxy NGC4696, provides a detailed view of the complex emission nebula. In the inner nebula, a bright spiral filament coincides closely with a prominent dust lane. The data reveal velocities in this structure consistent with infalling, orbit-like trajectories encircling the nucleus. A model is presented in which some of the gas in the filaments originated in the accretion of a gas-rich dwarf galaxy. It is suggested that the filaments are excited by ~200km/s ram-pressure-driven shocks as the gas clouds fall through the halo. The shock models described reproduce the optical spectrum of the nebula. Three BCGs with intermediate line luminosities are studied to investigate how the filament structures are related to the processes of feedback in the cluster cores. Two systems, Abell 3581 and Sersic 159-03, appear to be experiencing phases of feedback dominated by AGN heating. The structure and kinematics of the emitting gas in Abell 3581 show evidence for significant interaction between the radio outflows and the optical nebula, and possible accretion flows into the nucleus. X-ray and radio data indicate that Sersic 159-03 is dominated by AGN feedback, but the kinematics of the optical nebula are consistent with infall or outflow along the filaments. The third system, 2A0335+096, is dominated by a cooling and accumulation phase of feedback. The outer nebula forms a disk-like structure, ~14kpc in radius, with a velocity field of rotation about the BCG. Overall, our data are consistent with ongoing AGN-driven feedback in these systems. A comparative study of the line-luminous galaxies in the sample is also presented. The data for several systems show evidence for a correlation between the velocity dispersions and line flux ratios in the nebulae, suggesting a strong contribution from shocks to the excitation. The large-scale excitation properties of the nebulae are assessed using optical diagnostic diagrams and discussed in the context of mixing between shock and stellar photoionisation excitation models. It is suggested that both shock and photoionisation excitation contribute significantly to the properties…

Subjects/Keywords: Extragalactic astronomy; extended emission-line regions; brightest cluster galaxies; galaxy feedback

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APA (6^th Edition):

Farage, C. (2011). The Link Between Extended Line Emission and AGN Feedback in Brightest Cluster Galaxies . (Thesis). Australian National University. Retrieved from http://hdl.handle.net/1885/9057

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Farage, Catherine. “The Link Between Extended Line Emission and AGN Feedback in Brightest Cluster Galaxies .” 2011. Thesis, Australian National University. Accessed January 19, 2021. http://hdl.handle.net/1885/9057.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Farage, Catherine. “The Link Between Extended Line Emission and AGN Feedback in Brightest Cluster Galaxies .” 2011. Web. 19 Jan 2021.

Vancouver:

Farage C. The Link Between Extended Line Emission and AGN Feedback in Brightest Cluster Galaxies . [Internet] [Thesis]. Australian National University; 2011. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/1885/9057.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Farage C. The Link Between Extended Line Emission and AGN Feedback in Brightest Cluster Galaxies . [Thesis]. Australian National University; 2011. Available from: http://hdl.handle.net/1885/9057

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Delft University of Technology

28. Asadollahi, M. (author). Finite Volume Method for Poroelasticity.

Degree: 2017, Delft University of Technology

URL: http://resolver.tudelft.nl/uuid:f1097b23-80da-4eda-8c94-58e033f730d8

► When modelling fluid fl ow in subsurface, the impact of solid deformation on fluid fl ow is often oversimplified/neglected in reservoir simulators. It is assumed… (more)

▼ When modelling fluid fl ow in subsurface, the impact of solid deformation on fluid fl ow is often oversimplified/neglected in reservoir simulators. It is assumed that solid volume/s-tate of stress is a function of fluid pressure, while the opposite effect is not considered. This assumption is made mainly to reduce computational costs and complexity of fl uid flow models. Nevertheless, this simplification is not valid in case of unconsolidated rocks. This oversimplification results in wrong estimation in prediction of surface subsidence, earthquakes and fault activation, fluid production and rock permeability values, etc. Numerous reports suggest that neglecting the two-way coupling (i.e. both fluid-to-solid and solid-to- fluid coupling ) has led to disastrous events in many cases. This necessitates modified fl uid models and simulators which take into account the two-way coupled nature of solid deformation and fl uid flow in porous media. Efforts have been made to model this two-way coupled nature properly which can be categorized as follows. There have been attempts to connect commercial softwares to model this problem. They fail due to differences in data structure, different underlying assumptions embedded and due to the increased computational costs. Therefore, it is essential to integrate fluid modelling and solid deformation into a single simulator. This requires developing new numerical models. Presuming an elastic nature for unconsolidated rocks, Biot's consolidation equations are employed to numerically model the two-way coupled solid deformation and fluid fl ow in porous media, so called poroelasticity. During my master work, I developed 2D MATLAB codes based on two different finite volume discretization schemes (cell-centred and vertex-centred FVM). In the first stage, two cell-centred FVM 2D MATLAB codes were developed: One to model fluid flow, and one to model solid equations in poroelasticity. At the next stage, the two cell centred codes were iteratively coupled. Then, another 2D fully coupled model based on a vertex-centred finite volume discretization scheme was developed for poroelasticity. The fl uid and solid data structure in both developed models are the same; in other words, unknowns are collocated. To verify and conduct error analysis on the developed finite volume based simulators, 2D MATLAB codes for one classic benchmark problem in poroelasticity, namely the Mandel problem, as well as 2D MATLAB codes for synthetic test cases were developed. At the next stage, the performance of the two models is compared. Though both methods illustrate adequate performance, fully coupled finite volume method is preferred. Finally, the reaction of the fully coupled finite volume model to different systems, its performance under stress and displacement boundary condition configuration, sensitivity of the model to uncertainty of input parameters, robustness of the model, and applications of this method are being analysed. Furthermore, thorough discussion on enhancement of the model is provided. To our… Advisors/Committee Members: Barnhoorn, A. (mentor).

Subjects/Keywords: finite volume method; fully coupled; sequentially coupled; poroelasticity

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APA (6^th Edition):

Asadollahi, M. (. (2017). Finite Volume Method for Poroelasticity. (Masters Thesis). Delft University of Technology. Retrieved from http://resolver.tudelft.nl/uuid:f1097b23-80da-4eda-8c94-58e033f730d8

Chicago Manual of Style (16^th Edition):

Asadollahi, M (author). “Finite Volume Method for Poroelasticity.” 2017. Masters Thesis, Delft University of Technology. Accessed January 19, 2021. http://resolver.tudelft.nl/uuid:f1097b23-80da-4eda-8c94-58e033f730d8.

MLA Handbook (7^th Edition):

Asadollahi, M (author). “Finite Volume Method for Poroelasticity.” 2017. Web. 19 Jan 2021.

Vancouver:

Asadollahi M(. Finite Volume Method for Poroelasticity. [Internet] [Masters thesis]. Delft University of Technology; 2017. [cited 2021 Jan 19]. Available from: http://resolver.tudelft.nl/uuid:f1097b23-80da-4eda-8c94-58e033f730d8.

Council of Science Editors:

Asadollahi M(. Finite Volume Method for Poroelasticity. [Masters Thesis]. Delft University of Technology; 2017. Available from: http://resolver.tudelft.nl/uuid:f1097b23-80da-4eda-8c94-58e033f730d8

Ruhr Universität Bochum

29. Winter, Nina Olivia Caroline. Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle.

Degree: 2012, Ruhr Universität Bochum

URL: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-33759

► In dieser Arbeit wird SOS-CC2 als spin-skalierte Variante des approximierten Coupled-Cluster-Verfahrens CC2 vorgestellt. SOS-CC2 liefert eine ähnliche Genauigkeit wie unskaliertes CC2. Dabei kann SOS-CC2 mit… (more)

Subjects/Keywords: Coupled Cluster; Laplace-Transformation; Quantenchemie; Elektronische Anregung; Implementierung

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APA (6^th Edition):

Winter, N. O. C. (2012). Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle. (Thesis). Ruhr Universität Bochum. Retrieved from http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-33759

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Winter, Nina Olivia Caroline. “Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle.” 2012. Thesis, Ruhr Universität Bochum. Accessed January 19, 2021. http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-33759.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Winter, Nina Olivia Caroline. “Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle.” 2012. Web. 19 Jan 2021.

Vancouver:

Winter NOC. Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle. [Internet] [Thesis]. Ruhr Universität Bochum; 2012. [cited 2021 Jan 19]. Available from: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-33759.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Winter NOC. Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle. [Thesis]. Ruhr Universität Bochum; 2012. Available from: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-33759

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

30. SANTOS, Marcus Vinicius Pereira dos. Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares .

Degree: 2012, Universidade Federal de Pernambuco

URL: http://repositorio.ufpe.br/handle/123456789/10180

► Este documento apresenta a Tese de doutorado do estudante Marcus Vinicius Pereira dos Santos ao Programa de P´os-Gradua¸c˜ao em Ciˆencia de Materiais da Universidade Federal… (more)

▼ Este documento apresenta a Tese de doutorado do estudante Marcus Vinicius Pereira dos Santos ao Programa de P´os-Gradua¸c˜ao em Ciˆencia de Materiais da Universidade Federal de Pernambuco. Neste trabalho procurou-se avaliar propriedades eletrˆonicas, espectrosc ´opicas e catal´ıticas de trˆes tipos de materiais moleculares: fenestranos, alcaplanos e o 1,4-benzenodimetanol. Os fenestranos possuem uma subunidade espiroalcano e apresentam como caracter´ısticas energ´eticas principais: energias de ioniza¸c˜ao da mesma ordem de metais alcalinos terrosos tais como c´alcio (6,11 eV), magn´esio (7,64 eV) e ber´ılio (9,32 eV), cujos valores est˜ao intimamente relacionados com o menor valor do ˆangulo torsional envolvendo o carbono central e seus carbonos vizinhos (􀁴 ). Por sua vez, o valor deste ˆangulo torsional est´a associado aos tipos de an´eis, `a presen¸ca ou n˜ao das liga¸c˜oes duplas e a quantidade de liga¸c˜oes duplas por anel. Isto permite um controle muito sens´ıvel n˜ao s´o da energia de ioniza¸c˜ao, mas tamb´em da energia de tens˜ao do anel, o que ´e essencial para se propor, simultaneamente, compostos com car´ater doador de el´etrons e sinteticamente vi´aveis para aplica¸c˜ao em sistemas aceitador-ponte-doador (A-B-D) utilizados em ´optica n˜ao-linear (NLO). Contudo, os alcaplanos s˜ao os materiais moleculares mais indicados como doadores de el´etrons em sistemas A-B-D, uma vez que possuem energias de ioniza¸c˜ao menores que 5 eV, mesmo em compostos que n˜ao possuem o ´atomo de carbono central tetracoordenado completamente plano (ptC), e assim como os fenestranos, possuem um controle sens´ıvel das propriedades energ´eticas com rela¸c˜ao ao valor de 􀁴. A presen¸ca de liga¸c˜oes duplas nos an´eis e de grupos laterais do tipo -CH2- permite um controle diferenciado dessas propriedades, inclusive a supress˜ao da dependˆencia da energia de ioniza¸c˜ao com a planaridade (valor de 􀁴 ), o que permite o relaxamento da estrutura sem perder o baixo valor da energia de ioniza¸c˜ao do material. Por´em, os alcaplanos normalmente possuem tens˜oes de anel e entalpias de forma¸c˜ao maiores que os fenestranos, o que explica a dificuldade de s´ıntese desses compostos. A aproxima¸c˜ao PICVib, procedimento in´edito para an´alise da frequˆencia de modos normais espec´ıficos, mostra-se como uma alternativa simples, geral, robusta e com excelente desempenho na previs˜ao de frequˆencias vibracionais, mesmo com baixas energias (100 cm−1). Com seu aux´ılio, ´e poss´ıvel transpor facilmente a barreira de utiliza¸c˜ao de m´etodos p´os-Hartree-Fock mais sofisticados, com fun¸c˜oes de base triplo zeta que incluem fun¸c˜oes difusas e de polariza¸c˜ao, em sistemas moleculares com cerca de 50 ´atomos. J´a sua vers˜ao de baixo custo, a PICVib-v, requer bastante cautela para uso, uma vez que depende fortemente do qu˜ao diferente ´e a geometria obtida como m´etodo low comparada vi RESUMO vii `aquela fornecida pelo m´etodo high. Existe algum alcaplano ptC est´avel? Ao contr´ario do que foi comentado e proposto … Advisors/Committee Members: LONGO, Ricardo Luiz (advisor), BARLETT, Rodney J (advisor), PERERA, Ajith (advisor), SANTANA, Sidney Ramos de (advisor).

Subjects/Keywords: Modos normais selecionados; optica nao-linear; Coupled-Cluster; organocatalise

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APA (6^th Edition):

SANTOS, M. V. P. d. (2012). Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares . (Thesis). Universidade Federal de Pernambuco. Retrieved from http://repositorio.ufpe.br/handle/123456789/10180

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

SANTOS, Marcus Vinicius Pereira dos. “Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares .” 2012. Thesis, Universidade Federal de Pernambuco. Accessed January 19, 2021. http://repositorio.ufpe.br/handle/123456789/10180.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

SANTOS, Marcus Vinicius Pereira dos. “Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares .” 2012. Web. 19 Jan 2021.

Vancouver:

SANTOS MVPd. Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares . [Internet] [Thesis]. Universidade Federal de Pernambuco; 2012. [cited 2021 Jan 19]. Available from: http://repositorio.ufpe.br/handle/123456789/10180.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

SANTOS MVPd. Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares . [Thesis]. Universidade Federal de Pernambuco; 2012. Available from: http://repositorio.ufpe.br/handle/123456789/10180

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

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Open Access Theses and Dissertations